data_HVT # _chem_comp.id HVT _chem_comp.name "(3~{S},7~{S},8~{S})-8-(naphthalen-2-ylmethyl)-7-oxidanyl-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H47 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-12-21 _chem_comp.pdbx_modified_date 2020-01-24 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 537.733 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HVT _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6QBG _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal HVT CAN C1 C 0 1 Y N N 14.056 14.096 6.918 2.070 1.573 1.113 CAN HVT 1 HVT CAO C2 C 0 1 Y N N 14.153 12.671 6.995 3.192 1.210 1.877 CAO HVT 2 HVT CBF C3 C 0 1 Y N N 14.881 11.951 6.095 3.555 1.928 3.029 CBF HVT 3 HVT CBG C4 C 0 1 Y N N 14.971 10.560 6.253 4.648 1.546 3.744 CBG HVT 4 HVT CBH C5 C 0 1 Y N N 14.335 9.873 7.307 5.416 0.452 3.351 CBH HVT 5 HVT CBI C6 C 0 1 Y N N 13.608 10.587 8.210 5.095 -0.268 2.242 CBI HVT 6 HVT CAP C7 C 0 1 Y N N 13.525 11.969 8.017 3.973 0.096 1.478 CAP HVT 7 HVT CAQ C8 C 0 1 Y N N 12.822 12.694 8.932 3.609 -0.623 0.327 CAQ HVT 8 HVT CAR C9 C 0 1 Y N N 12.721 14.063 8.816 2.516 -0.241 -0.388 CAR HVT 9 HVT CAM C10 C 0 1 Y N N 13.280 14.791 7.831 1.748 0.854 0.004 CAM HVT 10 HVT CAD C11 C 0 1 N N N 13.072 16.228 7.850 0.544 1.246 -0.812 CAD HVT 11 HVT CAE C12 C 0 1 N N S 11.715 16.520 7.150 1.002 1.926 -2.104 CAE HVT 12 HVT NAB N1 N 0 1 N N N 11.813 16.202 5.709 -0.156 2.503 -2.790 NAB HVT 13 HVT CAJ C13 C 0 1 N N N 11.183 15.093 5.139 -1.044 3.248 -2.100 CAJ HVT 14 HVT OBL O1 O 0 1 N N N 10.444 14.349 5.816 -2.006 3.724 -2.664 OBL HVT 15 HVT CAS C14 C 0 1 N N N 11.398 14.866 3.758 -0.838 3.488 -0.627 CAS HVT 16 HVT CAU C15 C 0 1 N N N 10.337 15.480 2.824 -1.826 4.551 -0.140 CAU HVT 17 HVT CAV C16 C 0 1 N N N 9.042 15.895 3.463 -2.569 4.029 1.091 CAV HVT 18 HVT CAW C17 C 0 1 N N N 8.531 17.219 3.027 -3.288 2.725 0.738 CAW HVT 19 HVT CAX C18 C 0 1 N N N 7.015 17.259 3.026 -4.499 2.546 1.655 CAX HVT 20 HVT CAY C19 C 0 1 N N N 6.344 17.884 4.196 -4.330 1.268 2.479 CAY HVT 21 HVT CBC C20 C 0 1 N N N 4.909 17.458 4.112 -5.059 0.115 1.787 CBC HVT 22 HVT CBB C21 C 0 1 N N N 4.254 17.557 5.457 -4.769 -1.191 2.530 CBB HVT 23 HVT CBA C22 C 0 1 N N N 4.556 16.288 6.311 -4.574 -2.321 1.517 CBA HVT 24 HVT CAZ C23 C 0 1 N N N 3.543 16.167 7.476 -3.188 -2.941 1.704 CAZ HVT 25 HVT CAT C24 C 0 1 N N N 3.654 17.372 8.418 -2.939 -3.974 0.604 CAT HVT 26 HVT NAC N2 N 0 1 N N N 4.987 17.331 9.060 -1.502 -3.971 0.263 NAC HVT 27 HVT C C25 C 0 1 N N N 6.043 18.219 8.844 -1.161 -3.405 -0.928 C HVT 28 HVT O O2 O 0 1 N N N 5.893 19.184 8.091 -2.013 -2.933 -1.650 O HVT 29 HVT CA C26 C 0 1 N N S 7.261 18.028 9.606 0.289 -3.373 -1.335 CA HVT 30 HVT CB C27 C 0 1 N N N 7.217 18.714 10.980 1.133 -2.823 -0.183 CB HVT 31 HVT CG2 C28 C 0 1 N N N 6.877 20.188 10.874 0.777 -3.561 1.108 CG2 HVT 32 HVT CG1 C29 C 0 1 N N N 6.207 18.007 11.943 2.617 -3.028 -0.496 CG1 HVT 33 HVT N N3 N 0 1 N N N 8.392 18.505 8.778 0.429 -2.493 -2.518 N HVT 34 HVT CAH C30 C 0 1 N N N 8.856 17.772 7.668 0.511 -1.157 -2.243 CAH HVT 35 HVT OBJ O3 O 0 1 N N N 8.338 16.663 7.496 0.466 -0.758 -1.099 OBJ HVT 36 HVT CAG C31 C 0 1 N N N 9.873 18.319 6.824 0.659 -0.189 -3.389 CAG HVT 37 HVT CAF C32 C 0 1 N N S 11.285 17.978 7.340 1.672 0.894 -3.013 CAF HVT 38 HVT OBM O4 O 0 1 N N N 12.277 18.782 6.697 2.774 0.298 -2.326 OBM HVT 39 HVT H1 H1 H 0 1 N N N 14.589 14.631 6.146 1.463 2.417 1.408 H1 HVT 40 HVT H2 H2 H 0 1 N N N 15.380 12.443 5.274 2.970 2.779 3.345 H2 HVT 41 HVT H3 H3 H 0 1 N N N 15.550 9.993 5.539 4.925 2.100 4.629 H3 HVT 42 HVT H4 H4 H 0 1 N N N 14.423 8.800 7.397 6.279 0.170 3.936 H4 HVT 43 HVT H5 H5 H 0 1 N N N 13.115 10.105 9.042 5.700 -1.113 1.949 H5 HVT 44 HVT H6 H6 H 0 1 N N N 12.339 12.190 9.756 4.195 -1.473 0.010 H6 HVT 45 HVT H7 H7 H 0 1 N N N 12.153 14.590 9.569 2.239 -0.795 -1.273 H7 HVT 46 HVT H8 H8 H 0 1 N N N 13.888 16.731 7.310 -0.036 0.356 -1.056 H8 HVT 47 HVT H9 H9 H 0 1 N N N 13.042 16.588 8.889 -0.075 1.936 -0.238 H9 HVT 48 HVT H10 H10 H 0 1 N N N 10.951 15.873 7.607 1.714 2.717 -1.865 H10 HVT 49 HVT H11 H11 H 0 1 N N N 12.351 16.804 5.120 -0.285 2.350 -3.740 H11 HVT 50 HVT H12 H12 H 0 1 N N N 11.413 13.779 3.589 -1.005 2.560 -0.081 H12 HVT 51 HVT H13 H13 H 0 1 N N N 12.376 15.292 3.490 0.182 3.833 -0.454 H13 HVT 52 HVT H14 H14 H 0 1 N N N 10.104 14.736 2.048 -1.283 5.459 0.121 H14 HVT 53 HVT H15 H15 H 0 1 N N N 10.780 16.372 2.356 -2.542 4.770 -0.932 H15 HVT 54 HVT H16 H16 H 0 1 N N N 8.282 15.138 3.220 -1.857 3.845 1.895 H16 HVT 55 HVT H17 H17 H 0 1 N N N 9.192 15.928 4.552 -3.300 4.770 1.415 H17 HVT 56 HVT H18 H18 H 0 1 N N N 8.894 17.424 2.009 -3.621 2.763 -0.300 H18 HVT 57 HVT H19 H19 H 0 1 N N N 8.908 17.991 3.714 -2.605 1.886 0.870 H19 HVT 58 HVT H20 H20 H 0 1 N N N 6.701 17.815 2.130 -4.577 3.402 2.325 H20 HVT 59 HVT H21 H21 H 0 1 N N N 6.658 16.221 2.957 -5.404 2.472 1.052 H21 HVT 60 HVT H22 H22 H 0 1 N N N 6.796 17.528 5.133 -3.270 1.028 2.565 H22 HVT 61 HVT H23 H23 H 0 1 N N N 6.423 18.980 4.144 -4.750 1.419 3.474 H23 HVT 62 HVT H24 H24 H 0 1 N N N 4.379 18.110 3.402 -6.132 0.306 1.795 H24 HVT 63 HVT H25 H25 H 0 1 N N N 4.860 16.417 3.761 -4.712 0.032 0.757 H25 HVT 64 HVT H26 H26 H 0 1 N N N 4.638 18.445 5.981 -3.863 -1.077 3.125 H26 HVT 65 HVT H27 H27 H 0 1 N N N 3.166 17.652 5.323 -5.606 -1.431 3.185 H27 HVT 66 HVT H28 H28 H 0 1 N N N 4.482 15.395 5.672 -5.337 -3.084 1.673 H28 HVT 67 HVT H29 H29 H 0 1 N N N 5.574 16.362 6.722 -4.661 -1.922 0.506 H29 HVT 68 HVT H30 H30 H 0 1 N N N 2.524 16.123 7.065 -2.430 -2.160 1.647 H30 HVT 69 HVT H31 H31 H 0 1 N N N 3.751 15.246 8.041 -3.136 -3.428 2.678 H31 HVT 70 HVT H32 H32 H 0 1 N N N 3.544 18.305 7.845 -3.228 -4.963 0.959 H32 HVT 71 HVT H33 H33 H 0 1 N N N 2.868 17.319 9.186 -3.524 -3.716 -0.279 H33 HVT 72 HVT H34 H34 H 0 1 N N N 5.148 16.593 9.715 -0.836 -4.352 0.856 H34 HVT 73 HVT H35 H35 H 0 1 N N N 7.397 16.951 9.781 0.622 -4.381 -1.583 H35 HVT 74 HVT H36 H36 H 0 1 N N N 8.217 18.627 11.430 0.932 -1.759 -0.061 H36 HVT 75 HVT H37 H37 H 0 1 N N N 6.857 20.634 11.880 0.429 -4.566 0.868 H37 HVT 76 HVT H38 H38 H 0 1 N N N 7.637 20.696 10.262 1.659 -3.625 1.746 H38 HVT 77 HVT H39 H39 H 0 1 N N N 5.890 20.303 10.403 -0.010 -3.019 1.632 H39 HVT 78 HVT H40 H40 H 0 1 N N N 6.202 18.524 12.914 3.029 -2.113 -0.922 H40 HVT 79 HVT H41 H41 H 0 1 N N N 5.198 18.040 11.505 3.151 -3.273 0.423 H41 HVT 80 HVT H42 H42 H 0 1 N N N 6.510 16.959 12.087 2.729 -3.844 -1.210 H42 HVT 81 HVT H43 H43 H 0 1 N N N 8.838 19.369 9.013 0.461 -2.841 -3.424 H43 HVT 82 HVT H44 H44 H 0 1 N N N 9.760 19.413 6.792 1.008 -0.723 -4.272 H44 HVT 83 HVT H45 H45 H 0 1 N N N 9.755 17.908 5.811 -0.305 0.273 -3.601 H45 HVT 84 HVT H46 H46 H 0 1 N N N 11.301 18.190 8.419 2.031 1.385 -3.918 H46 HVT 85 HVT H47 H47 H 0 1 N N N 13.136 18.553 7.031 3.247 -0.368 -2.844 H47 HVT 86 # # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal HVT CAU CAV SING N N 1 HVT CAU CAS SING N N 2 HVT CAX CAW SING N N 3 HVT CAX CAY SING N N 4 HVT CAW CAV SING N N 5 HVT CAS CAJ SING N N 6 HVT CBC CAY SING N N 7 HVT CBC CBB SING N N 8 HVT CAJ NAB SING N N 9 HVT CAJ OBL DOUB N N 10 HVT CBB CBA SING N N 11 HVT NAB CAE SING N N 12 HVT CBF CBG DOUB Y N 13 HVT CBF CAO SING Y N 14 HVT CBG CBH SING Y N 15 HVT CBA CAZ SING N N 16 HVT OBM CAF SING N N 17 HVT CAG CAF SING N N 18 HVT CAG CAH SING N N 19 HVT CAN CAO DOUB Y N 20 HVT CAN CAM SING Y N 21 HVT CAO CAP SING Y N 22 HVT CAE CAF SING N N 23 HVT CAE CAD SING N N 24 HVT CBH CBI DOUB Y N 25 HVT CAZ CAT SING N N 26 HVT OBJ CAH DOUB N N 27 HVT CAH N SING N N 28 HVT CAM CAD SING N N 29 HVT CAM CAR DOUB Y N 30 HVT CAP CBI SING Y N 31 HVT CAP CAQ DOUB Y N 32 HVT O C DOUB N N 33 HVT CAT NAC SING N N 34 HVT N CA SING N N 35 HVT CAR CAQ SING Y N 36 HVT C NAC SING N N 37 HVT C CA SING N N 38 HVT CA CB SING N N 39 HVT CG2 CB SING N N 40 HVT CB CG1 SING N N 41 HVT CAN H1 SING N N 42 HVT CBF H2 SING N N 43 HVT CBG H3 SING N N 44 HVT CBH H4 SING N N 45 HVT CBI H5 SING N N 46 HVT CAQ H6 SING N N 47 HVT CAR H7 SING N N 48 HVT CAD H8 SING N N 49 HVT CAD H9 SING N N 50 HVT CAE H10 SING N N 51 HVT NAB H11 SING N N 52 HVT CAS H12 SING N N 53 HVT CAS H13 SING N N 54 HVT CAU H14 SING N N 55 HVT CAU H15 SING N N 56 HVT CAV H16 SING N N 57 HVT CAV H17 SING N N 58 HVT CAW H18 SING N N 59 HVT CAW H19 SING N N 60 HVT CAX H20 SING N N 61 HVT CAX H21 SING N N 62 HVT CAY H22 SING N N 63 HVT CAY H23 SING N N 64 HVT CBC H24 SING N N 65 HVT CBC H25 SING N N 66 HVT CBB H26 SING N N 67 HVT CBB H27 SING N N 68 HVT CBA H28 SING N N 69 HVT CBA H29 SING N N 70 HVT CAZ H30 SING N N 71 HVT CAZ H31 SING N N 72 HVT CAT H32 SING N N 73 HVT CAT H33 SING N N 74 HVT NAC H34 SING N N 75 HVT CA H35 SING N N 76 HVT CB H36 SING N N 77 HVT CG2 H37 SING N N 78 HVT CG2 H38 SING N N 79 HVT CG2 H39 SING N N 80 HVT CG1 H40 SING N N 81 HVT CG1 H41 SING N N 82 HVT CG1 H42 SING N N 83 HVT N H43 SING N N 84 HVT CAG H44 SING N N 85 HVT CAG H45 SING N N 86 HVT CAF H46 SING N N 87 HVT OBM H47 SING N N 88 # # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor HVT InChI InChI 1.03 "InChI=1S/C32H47N3O4/c1-23(2)31-32(39)33-19-13-9-7-5-3-4-6-8-10-16-29(37)34-27(28(36)22-30(38)35-31)21-24-17-18-25-14-11-12-15-26(25)20-24/h11-12,14-15,17-18,20,23,27-28,31,36H,3-10,13,16,19,21-22H2,1-2H3,(H,33,39)(H,34,37)(H,35,38)/t27-,28-,31-/m0/s1" HVT InChIKey InChI 1.03 YVZCVARIDAMNNV-QYDYLWNGSA-N HVT SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@@H]1NC(=O)C[C@H](O)[C@H](Cc2ccc3ccccc3c2)NC(=O)CCCCCCCCCCCNC1=O" HVT SMILES CACTVS 3.385 "CC(C)[CH]1NC(=O)C[CH](O)[CH](Cc2ccc3ccccc3c2)NC(=O)CCCCCCCCCCCNC1=O" HVT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)[C@H]1C(=O)NCCCCCCCCCCCC(=O)N[C@H]([C@H](CC(=O)N1)O)Cc2ccc3ccccc3c2" HVT SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)C1C(=O)NCCCCCCCCCCCC(=O)NC(C(CC(=O)N1)O)Cc2ccc3ccccc3c2" # _pdbx_chem_comp_identifier.comp_id HVT _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(3~{S},7~{S},8~{S})-8-(naphthalen-2-ylmethyl)-7-oxidanyl-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HVT "Create component" 2018-12-21 EBI HVT "Initial release" 2020-01-29 RCSB ##